Magnetism of Ta dichalcogenide monolayers tuned by strain and hydrogenation
Abstract
The effects of strain and hydrogenation on the electronic, magnetic, and optical properties of monolayers of Ta based dichalcogenides (TaX2; X = S, Se, and Te) are investigated using density-functional theory. We predict a complex scenario of strain-dependent magnetic phase transitions involving paramagnetic, ferromagnetic, and modulated antiferromagnetic states. Covering one of the two chalcogenide surfaces with hydrogen switches the antiferromagnetic/nonmagnetic TaX2 monolayers to a semiconductor, and the optical behavior strongly depends on strain and hydrogenation. Our research opens pathways towards the manipulation of magnetic as well as optical properties for future spintronics and optoelectronics applications.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jul 20, 2015
- Source ID
- 10.1063/1.4927286
Entities
People
- D. J. Sellmyer
- Hongbin Yu
- Priyanka Manchanda
- Ralph Skomski
- Vinit Sharma
Organizations
- Arizona State University
- Army Research Office
- University of Connecticut
- University of Nebraska–Lincoln